Try beta.chemspider
(2-Isothiocyanatoethyl)benzene
c1ccc(cc1)CCN=C=S
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
IZJDOKYDEWTZSO-UHFFFAOYSA-N
CSID:15870, http://www.chemspider.com/Chemical-Structure.15870.html (accessed 01:35, May 3, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.50 Log Kow (Exper. database match) = 3.47 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.98 (Adapted Stein & Brown method) Melting Pt (deg C): 39.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0113 (Modified Grain method) BP (exp database): 139-140 @ 11 mm Hg deg C Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 71.96 log Kow used: 3.47 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 110 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.626 mg/L Wat Sol (Exper. database match) = 110.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.373E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (exp database) Log Kaw used: -1.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8526 Biowin2 (Non-Linear Model) : 0.9555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7856 (weeks ) Biowin4 (Primary Survey Model) : 3.5486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2613 Biowin6 (MITI Non-Linear Model): 0.2173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4813 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.01 Pa (0.0151 mm Hg) Log Koa (Koawin est ): 5.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E-006 Octanol/air (Koa) model: 5.32E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.38E-005 Mackay model : 0.000119 Octanol/air (Koa) model: 4.26E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.1427 E-12 cm3/molecule-sec Half-Life = 1.497 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 257.9 Log Koc: 2.412 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.972 (BCF = 93.73) log Kow used: 3.47 (expkow database) Volatilization from Water: Henry LC: 0.000333 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.55 hours Half-Life from Model Lake : 145.9 hours (6.078 days) Removal In Wastewater Treatment: Total removal: 23.38 percent Total biodegradation: 0.16 percent Total sludge adsorption: 11.44 percent Total to Air: 11.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.68 35.9 1000 Water 18.3 360 1000 Soil 77.2 720 1000 Sediment 0.764 3.24e+003 0 Persistence Time: 424 hr
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